NPs Basic Information
|
Name |
Meleagrin F
|
| Molecular Formula | C29H28N6O4 | |
| IUPAC Name* |
8-(2-aminophenyl)-9-hydroxy-14-(1H-imidazol-4-ylmethylidene)-2-methoxy-10-(2-methylbut-3-en-2-yl)-2,12,15-triazatetracyclo[9.4.0.01,12.03,8]pentadeca-3,5,8-triene-11,13-dione
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| SMILES |
C=CC(C)(C)C12C(c3ccccc3N)=C(O)C(=O)N3C(=Cc4c[nH]cn4)C(=O)NC31N(OC)c1ccccc12
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| InChI |
InChI=1S/C29H28N6O4/c1-5-27(2,3)28-19-11-7-9-13-21(19)35(39-4)29(28)33-25(37)22(14-17-15-31-16-32-17)34(29)26(38)24(36)23(28)18-10-6-8-12-20(18)30/h5-16,36H,1,30H2,2-4H3,(H,31,32)(H,33,37)/b22-14-/t28-,29+/m1/s1
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| InChIKey |
WHDIWMGWFSVZCH-FMFXYBKCSA-N
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| Synonyms |
NA
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| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 524.58 | ALogp: | 3.5 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 136.8 | Aromatic Rings: | 6 |
| Heavy Atoms: | 39 | QED Weighted: | 0.223 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.016 | MDCK Permeability: | 0.00002560 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0.425 |
| Human Intestinal Absorption (HIA): | 0.427 | 20% Bioavailability (F20%): | 0.099 |
| 30% Bioavailability (F30%): | 0.968 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.03 | Plasma Protein Binding (PPB): | 75.12% |
| Volume Distribution (VD): | 0.465 | Fu: | 15.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.054 | CYP1A2-substrate: | 0.285 |
| CYP2C19-inhibitor: | 0.899 | CYP2C19-substrate: | 0.801 |
| CYP2C9-inhibitor: | 0.948 | CYP2C9-substrate: | 0.791 |
| CYP2D6-inhibitor: | 0.891 | CYP2D6-substrate: | 0.071 |
| CYP3A4-inhibitor: | 0.985 | CYP3A4-substrate: | 0.954 |
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ADMET: Excretion
| Clearance (CL): | 6.472 | Half-life (T1/2): | 0.051 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.152 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.743 |
| Rat Oral Acute Toxicity: | 0.96 | Maximum Recommended Daily Dose: | 0.775 |
| Skin Sensitization: | 0.615 | Carcinogencity: | 0.625 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.809 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC004492 |  |
0.664 | D0QL3P |  |
0.264 | ||
| ENC002908 |  |
0.500 | D0E4DW |  |
0.262 | ||
| ENC004497 |  |
0.436 | D08FTG |  |
0.254 | ||
| ENC004494 |  |
0.435 | D09NIA |  |
0.252 | ||
| ENC004495 |  |
0.427 | D08CCE |  |
0.252 | ||
| ENC004496 |  |
0.427 | D0J5YC |  |
0.252 | ||
| ENC006112 |  |
0.401 | D02TJS |  |
0.250 | ||
| ENC003221 |  |
0.373 | D06TJJ |  |
0.248 | ||
| ENC003246 |  |
0.373 | D0E0RY |  |
0.248 | ||
| ENC002594 |  |
0.362 | D00IBN |  |
0.245 | ||